GENERAL INFO

Title: 000268871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -967.199483383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2554 0.4865 1.3435 1.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7550 -80.4228 -116.1389 -26.1598 2.2013 5.3307

JOB |

Energies

Energy Value Units
SCF Done: -967.199490038 Eh
Zero-point correction 0.247535 Eh
Thermal correction to Energy 0.266050 Eh
Thermal correction to Enthalpy 0.266994 Eh
Thermal correction to Gibbs Free Energy 0.198776 Eh
Sum of electronic and zero-point Energies -966.951955 Eh
Sum of electronic and thermal Energies -966.933440 Eh
Sum of electronic and thermal Enthalpies -966.932496 Eh
Sum of electronic and thermal Free Energies -967.000714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2830 -0.4691 -1.3442 1.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8271 -85.3336 -116.2446 32.2602 -2.4169 5.6563

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